ChemSpider 2D Image | Ethyl 4-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-piperazinecarboxylate | C18H25ClN2O4

Ethyl 4-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-piperazinecarboxylate

  • Molecular FormulaC18H25ClN2O4
  • Average mass368.855 Da
  • Monoisotopic mass368.150299 Da
  • ChemSpider ID4987684

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Piperazinecarboxylic acid, 4-[4-(4-chloro-2-methylphenoxy)-1-oxobutyl]-, ethyl ester [ACD/Index Name]
4-[4-(4-Chloro-2-méthylphénoxy)butanoyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[4-(4-chloro-2-methylphenoxy)butanoyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
ethyl 4-[4-(4-chloro-2-methylphenoxy)butanoyl]piperazine-1-carboxylate
Ethyl-4-[4-(4-chlor-2-methylphenoxy)butanoyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
4-[4-(4-Chloro-2-methyl-phenoxy)-butyryl]-piperazine-1-carboxylic acid ethyl ester
847472-55-3 [RN]
ethyl 4-(4-(4-chloro-2-methylphenoxy)butanoyl)piperazine-1-carboxylate
ethyl 4-[4-(4-chloro-2-methylphenoxy)butanoyl]tetrahydro-1(2H)-pyrazinecarboxylate
MFCD03930505

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ASN 06981278 [DBID]
ZINC04897097 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 535.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.9±30.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 95.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.37
    ACD/BCF (pH 5.5): 214.37
    ACD/KOC (pH 5.5): 1622.73
    ACD/LogD (pH 7.4): 3.37
    ACD/BCF (pH 7.4): 214.37
    ACD/KOC (pH 7.4): 1622.74
    Polar Surface Area: 59 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 303.6±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  193.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.85E-009  (Modified Grain method)
    Subcooled liquid VP: 2.87E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.779
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.546 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.472E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -10.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8658
   Biowin2 (Non-Linear Model)     :   0.9073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9435  (months      )
   Biowin4 (Primary Survey Model) :   3.5579  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2424
   Biowin6 (MITI Non-Linear Model):   0.0860
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0698
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.83E-005 Pa (2.87E-007 mm Hg)
  Log Koa (Koawin est  ): 13.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0784 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.739 
       Mackay model           :  0.862 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.4542 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.657 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.801 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.076E+004
      Log Koc:  4.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.866 (BCF = 73.52)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.051E+009  hours   (4.379E+007 days)
    Half-Life from Model Lake : 1.146E+010  hours   (4.777E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.61e-005       3.31         1000       
   Water     9.56            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.536           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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